# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_062409a
_database_code_depnum_ccdc_archive 'CCDC 1487278'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H70 N4 O4 P4 Ru'
_chemical_formula_weight         1520.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3881(2)
_cell_length_b                   13.1663(2)
_cell_length_c                   13.5475(2)
_cell_angle_alpha                81.2010(10)
_cell_angle_beta                 64.451(2)
_cell_angle_gamma                81.228(2)
_cell_volume                     1960.84(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3523
_cell_measurement_theta_min      4.0160
_cell_measurement_theta_max      70.1250

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       'φ and ω-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20590
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6802
_reflns_number_gt                5798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6802
_refine_ls_number_parameters     463
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.0000 0.5000 0.02732(10) Uani 1 2 d S . .
P1 P 0.32717(5) 0.11338(5) 0.52869(5) 0.03130(16) Uani 1 1 d . . .
P2 P 0.29192(7) 0.64100(5) 0.20589(5) 0.03909(18) Uani 1 1 d . . .
N1 N 0.5153(2) 0.0832(2) 0.7035(2) 0.0494(6) Uani 1 1 d . . .
N2 N 0.6565(2) 0.17609(18) 0.33392(18) 0.0456(6) Uani 1 1 d . . .
C1 C 0.5124(2) 0.0519(2) 0.6294(2) 0.0351(6) Uani 1 1 d . . .
C2 C 0.6002(2) 0.1128(2) 0.39367(19) 0.0319(5) Uani 1 1 d . . .
C3 C 0.1918(2) 0.0898(2) 0.6569(3) 0.0466(7) Uani 1 1 d . . .
C4 C 0.0767(3) 0.1099(3) 0.6661(3) 0.0699(10) Uani 1 1 d . . .
H4 H 0.0627 0.1299 0.6034 0.084 Uiso 1 1 calc R . .
C5 C -0.0210(3) 0.1005(3) 0.7700(5) 0.0893(14) Uani 1 1 d . . .
H5 H -0.0990 0.1112 0.7748 0.107 Uiso 1 1 calc R . .
C6 C -0.0035(4) 0.0768(4) 0.8605(4) 0.1036(17) Uani 1 1 d . . .
H6 H -0.0689 0.0732 0.9287 0.124 Uiso 1 1 calc R . .
C7 C 0.1079(4) 0.0580(4) 0.8540(4) 0.1052(16) Uani 1 1 d . . .
H7 H 0.1195 0.0409 0.9181 0.126 Uiso 1 1 calc R . .
C8 C 0.2071(3) 0.0633(3) 0.7533(3) 0.0733(10) Uani 1 1 d . . .
H8 H 0.2841 0.0489 0.7506 0.088 Uiso 1 1 calc R . .
C9 C 0.2766(3) 0.1193(2) 0.4198(3) 0.0491(7) Uani 1 1 d . . .
C10 C 0.3248(4) 0.1831(3) 0.3274(3) 0.0719(11) Uani 1 1 d . . .
H10 H 0.3771 0.2293 0.3227 0.086 Uiso 1 1 calc R . .
C11 C 0.2962(6) 0.1801(4) 0.2372(4) 0.112(2) Uani 1 1 d . . .
H11 H 0.3304 0.2226 0.1724 0.135 Uiso 1 1 calc R . .
C12 C 0.2171(6) 0.1132(6) 0.2483(6) 0.129(3) Uani 1 1 d . . .
H12 H 0.1931 0.1137 0.1920 0.154 Uiso 1 1 calc R . .
C13 C 0.1711(6) 0.0437(6) 0.3421(7) 0.134(3) Uani 1 1 d . . .
H13 H 0.1194 -0.0031 0.3470 0.160 Uiso 1 1 calc R . .
C14 C 0.2031(4) 0.0456(4) 0.4262(4) 0.0884(13) Uani 1 1 d . . .
H14 H 0.1760 -0.0021 0.4878 0.106 Uiso 1 1 calc R . .
C15 C 0.3266(2) 0.25176(19) 0.54029(19) 0.0334(5) Uani 1 1 d . . .
C16 C 0.2300(3) 0.3213(2) 0.5413(2) 0.0463(7) Uani 1 1 d . . .
H16 H 0.1699 0.2995 0.5280 0.056 Uiso 1 1 calc R . .
C17 C 0.2220(3) 0.4222(2) 0.5617(3) 0.0568(8) Uani 1 1 d . . .
H17 H 0.1569 0.4680 0.5615 0.068 Uiso 1 1 calc R . .
C18 C 0.3086(3) 0.4554(2) 0.5820(3) 0.0600(9) Uani 1 1 d . . .
H18 H 0.3022 0.5232 0.5970 0.072 Uiso 1 1 calc R . .
C19 C 0.4057(3) 0.3880(2) 0.5802(3) 0.0601(9) Uani 1 1 d . . .
H19 H 0.4656 0.4106 0.5932 0.072 Uiso 1 1 calc R . .
C20 C 0.4148(3) 0.2866(2) 0.5593(2) 0.0441(7) Uani 1 1 d . . .
H20 H 0.4809 0.2417 0.5580 0.053 Uiso 1 1 calc R . .
C21 C 0.1880(3) 0.5714(2) 0.1885(2) 0.0449(7) Uani 1 1 d . . .
C22 C 0.1939(3) 0.4648(2) 0.2040(3) 0.0574(8) Uani 1 1 d . . .
H22 H 0.2557 0.4270 0.2192 0.069 Uiso 1 1 calc R . .
C23 C 0.1083(4) 0.4149(3) 0.1966(3) 0.0722(10) Uani 1 1 d . . .
H23 H 0.1123 0.3432 0.2076 0.087 Uiso 1 1 calc R . .
C24 C 0.0177(4) 0.4688(3) 0.1736(3) 0.0748(11) Uani 1 1 d . . .
H24 H -0.0390 0.4342 0.1676 0.090 Uiso 1 1 calc R . .
C25 C 0.0107(4) 0.5740(3) 0.1596(3) 0.0756(11) Uani 1 1 d . . .
H25 H -0.0522 0.6110 0.1456 0.091 Uiso 1 1 calc R . .
C26 C 0.0956(3) 0.6263(3) 0.1658(3) 0.0626(9) Uani 1 1 d . . .
H26 H 0.0908 0.6980 0.1547 0.075 Uiso 1 1 calc R . .
C27 C 0.3248(3) 0.7510(2) 0.1049(2) 0.0413(6) Uani 1 1 d . . .
C28 C 0.3441(2) 0.8436(2) 0.1270(2) 0.0438(6) Uani 1 1 d . . .
H28 H 0.3378 0.8515 0.1965 0.053 Uiso 1 1 calc R . .
C29 C 0.3727(3) 0.9245(2) 0.0458(3) 0.0578(8) Uani 1 1 d . . .
H29 H 0.3843 0.9875 0.0608 0.069 Uiso 1 1 calc R . .
C30 C 0.3841(3) 0.9129(3) -0.0565(3) 0.0677(10) Uani 1 1 d . . .
H30 H 0.4052 0.9678 -0.1111 0.081 Uiso 1 1 calc R . .
C31 C 0.3651(4) 0.8220(3) -0.0799(3) 0.0771(12) Uani 1 1 d . . .
H31 H 0.3721 0.8150 -0.1498 0.093 Uiso 1 1 calc R . .
C32 C 0.3353(4) 0.7403(3) 0.0010(3) 0.0677(10) Uani 1 1 d . . .
H32 H 0.3222 0.6780 -0.0143 0.081 Uiso 1 1 calc R . .
C33 C 0.4283(3) 0.5620(2) 0.1909(2) 0.0434(6) Uani 1 1 d . . .
C34 C 0.4280(3) 0.4833(3) 0.2729(2) 0.0546(8) Uani 1 1 d . . .
H34 H 0.3564 0.4704 0.3335 0.066 Uiso 1 1 calc R . .
C35 C 0.5324(3) 0.4253(3) 0.2645(3) 0.0617(9) Uani 1 1 d . . .
H35 H 0.5314 0.3720 0.3185 0.074 Uiso 1 1 calc R . .
C36 C 0.6378(4) 0.4454(3) 0.1773(3) 0.0686(10) Uani 1 1 d . . .
H36 H 0.7088 0.4062 0.1724 0.082 Uiso 1 1 calc R . .
C37 C 0.6401(3) 0.5224(3) 0.0971(3) 0.0757(11) Uani 1 1 d . . .
H37 H 0.7128 0.5360 0.0382 0.091 Uiso 1 1 calc R . .
C38 C 0.5356(3) 0.5804(3) 0.1026(3) 0.0621(9) Uani 1 1 d . . .
H38 H 0.5375 0.6320 0.0468 0.075 Uiso 1 1 calc R . .
C39 C 0.2238(2) 0.6796(2) 0.3430(2) 0.0391(6) Uani 1 1 d . . .
C40 C 0.1043(3) 0.6702(3) 0.4099(2) 0.0531(8) Uani 1 1 d . . .
H40 H 0.0570 0.6430 0.3844 0.064 Uiso 1 1 calc R . .
C41 C 0.0547(3) 0.7009(3) 0.5142(3) 0.0676(10) Uani 1 1 d . . .
H41 H -0.0261 0.6944 0.5594 0.081 Uiso 1 1 calc R . .
C42 C 0.1241(3) 0.7410(3) 0.5516(3) 0.0659(10) Uani 1 1 d . . .
H42 H 0.0899 0.7622 0.6220 0.079 Uiso 1 1 calc R . .
C43 C 0.2426(3) 0.7500(3) 0.4866(3) 0.0613(9) Uani 1 1 d . . .
H43 H 0.2892 0.7768 0.5130 0.074 Uiso 1 1 calc R . .
C44 C 0.2935(3) 0.7197(2) 0.3822(2) 0.0505(7) Uani 1 1 d . . .
H44 H 0.3746 0.7259 0.3379 0.061 Uiso 1 1 calc R . .
O1 O 0.8615(3) 0.2729(2) 0.1999(2) 0.0907(8) Uiso 1 1 d D . .
O2 O 0.3758(7) 0.1839(6) 0.9055(6) 0.095(2) Uiso 0.50 1 d PD . .
O3 O 0.4033(9) 0.2183(8) 0.8552(9) 0.140(3) Uiso 0.50 1 d PD . .
C45 C 0.9343(6) 0.2157(5) 0.1210(6) 0.137(2) Uiso 1 1 d D . .
C46 C 0.2874(11) 0.2499(10) 0.8696(11) 0.114(4) Uiso 0.50 1 d PD . .
C47 C 0.2803(12) 0.2073(12) 0.9182(11) 0.122(4) Uiso 0.50 1 d PD . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 2.047(2) 2_656 ?
Ru1 C2 2.047(2) . ?
Ru1 C1 2.048(3) . ?
Ru1 C1 2.048(3) 2_656 ?
Ru1 P1 2.3342(6) . ?
Ru1 P1 2.3342(6) 2_656 ?
P1 C9 1.822(3) . ?
P1 C3 1.846(3) . ?
P1 C15 1.851(3) . ?
P2 C33 1.792(3) . ?
P2 C39 1.796(3) . ?
P2 C27 1.797(3) . ?
P2 C21 1.800(3) . ?
N1 C1 1.158(3) . ?
N2 C2 1.148(3) . ?
C3 C4 1.364(4) . ?
C3 C8 1.385(5) . ?
C4 C5 1.409(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.318(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.331(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.348(5) . ?
C9 C14 1.398(5) . ?
C10 C11 1.419(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.378(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.382(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.376(4) . ?
C27 C32 1.384(4) . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.361(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.376(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.367(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.362(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.376(4) . ?
C39 C44 1.389(4) . ?
C40 C41 1.374(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.367(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
O1 C45 1.316(7) . ?
O2 O3 0.734(11) . ?
O2 C47 1.120(13) . ?
O2 C46 1.493(12) . ?
O3 C46 1.368(14) . ?
O3 C47 1.407(13) . ?
C46 C47 0.780(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C2 180.00(18) 2_656 . ?
C2 Ru1 C1 89.13(9) 2_656 . ?
C2 Ru1 C1 90.87(9) . . ?
C2 Ru1 C1 90.87(9) 2_656 2_656 ?
C2 Ru1 C1 89.13(9) . 2_656 ?
C1 Ru1 C1 180.0 . 2_656 ?
C2 Ru1 P1 91.13(7) 2_656 . ?
C2 Ru1 P1 88.87(7) . . ?
C1 Ru1 P1 89.62(7) . . ?
C1 Ru1 P1 90.38(7) 2_656 . ?
C2 Ru1 P1 88.87(7) 2_656 2_656 ?
C2 Ru1 P1 91.13(7) . 2_656 ?
C1 Ru1 P1 90.38(7) . 2_656 ?
C1 Ru1 P1 89.62(7) 2_656 2_656 ?
P1 Ru1 P1 180.00(3) . 2_656 ?
C9 P1 C3 104.41(15) . . ?
C9 P1 C15 102.12(13) . . ?
C3 P1 C15 96.53(12) . . ?
C9 P1 Ru1 112.69(9) . . ?
C3 P1 Ru1 117.89(10) . . ?
C15 P1 Ru1 120.55(8) . . ?
C33 P2 C39 107.21(13) . . ?
C33 P2 C27 109.83(13) . . ?
C39 P2 C27 111.32(13) . . ?
C33 P2 C21 111.80(14) . . ?
C39 P2 C21 108.42(13) . . ?
C27 P2 C21 108.27(13) . . ?
N1 C1 Ru1 177.5(2) . . ?
N2 C2 Ru1 179.9(2) . . ?
C4 C3 C8 117.2(3) . . ?
C4 C3 P1 124.6(3) . . ?
C8 C3 P1 117.5(2) . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 120.2(4) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 120.7(3) . . ?
C10 C9 P1 119.7(3) . . ?
C14 C9 P1 118.8(3) . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.1(6) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C9 119.9(5) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C20 C15 C16 118.2(2) . . ?
C20 C15 P1 121.4(2) . . ?
C16 C15 P1 120.1(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.6(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C26 C21 C22 119.3(3) . . ?
C26 C21 P2 119.0(2) . . ?
C22 C21 P2 121.6(3) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C28 C27 C32 119.6(3) . . ?
C28 C27 P2 121.9(2) . . ?
C32 C27 P2 118.5(2) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.4(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C27 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
C38 C33 C34 118.8(3) . . ?
C38 C33 P2 121.3(2) . . ?
C34 C33 P2 119.8(2) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.9(3) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C44 119.4(3) . . ?
C40 C39 P2 121.5(2) . . ?
C44 C39 P2 119.1(2) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 119.8(3) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
O3 O2 C47 96.5(12) . . ?
O3 O2 C46 65.9(11) . . ?
C47 O2 C46 30.7(8) . . ?
O2 O3 C46 84.8(12) . . ?
O2 O3 C47 52.3(10) . . ?
C46 O3 C47 32.6(7) . . ?
C47 C46 O3 76.4(14) . . ?
C47 C46 O2 47.1(12) . . ?
O3 C46 O2 29.3(5) . . ?
C46 C47 O2 102.2(16) . . ?
C46 C47 O3 71.0(14) . . ?
O2 C47 O3 31.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.055
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 1487279'
_audit_update_record             
;
2016-06-23 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_a_a                 
;
PROBLEM: Short Inter D...A Contact  O5     ..  O2''    ..       2.26 Ang.
RESPONSE: This is due to the Hydrogen bonding between water solvent molecules. Those water solvent molecules were refined isotropically and no hydrogens were added because they are very diffuse and each is with 50% site occupancy factor only.
;
# Added during the CSD deposition process: Thursday 23 June 2016 01:53 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C31 H21 N5 O P Ru, C31 H20 N5 O P Ru, 2(C24 H20 P), C2 O3, C H3'
_chemical_formula_sum            'C113 H84 N10 O6 P4 Ru2'
_chemical_formula_weight         2003.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-1 P'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5781(6)
_cell_length_b                   20.6594(12)
_cell_length_c                   25.4364(15)
_cell_angle_alpha                109.328(2)
_cell_angle_beta                 94.237(2)
_cell_angle_gamma                101.367(2)
_cell_volume                     4603.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2560
_cell_measurement_theta_min      4.0160
_cell_measurement_theta_max      70.1250

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056.0
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-dectector diffractometer'
_diffrn_measurement_method       'φ and ω-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            261337
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.54
_reflns_number_total             21184
_reflns_number_gt                16586
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0612P)²+10.0950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21184
_refine_ls_number_parameters     1254
_refine_ls_number_restraints     1998
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C111 C 0.294(6) 0.300(3) 0.614(2) 0.081(14) Uani 0.62(2) 1 d PU A 1
O20 O 0.422(13) 0.261(5) 0.642(4) 0.006(9) Uani 0.62(2) 1 d PDU A 1
O1' O 0.5272(18) 0.4208(8) 0.0552(7) 0.019(4) Uani 0.62(2) 1 d PU A 1
O2' O 0.0989(19) -0.0578(10) 0.4173(9) 0.032(5) Uani 0.62(2) 1 d PU A 1
C112 C 0.231(4) 0.2682(18) 0.6240(14) 0.014(7) Uani 0.38(2) 1 d PU A 2
O21 O 0.421(11) 0.285(5) 0.628(4) 0.013(12) Uani 0.38(2) 1 d PDU A 2
O1'' O 0.370(4) 0.2418(19) 0.2271(15) 0.040(9) Uani 0.38(2) 1 d PU A 2
O2'' O 0.047(3) 0.2152(14) 0.3406(12) 0.023(7) Uani 0.38(2) 1 d PU A 2
O1 O 0.428(7) 0.273(3) 0.637(2) 0.005(7) Uani 1 1 d U . .
O2B O 0.1914(14) 0.3448(5) 0.6706(5) 0.010(3) Uani 1 1 d DU . .
Ru01 Ru 0.39092(11) 0.32866(6) 0.13613(5) 0.0133(3) Uani 1 1 d U . .
C1 C 0.159(2) 0.3138(13) 0.6520(9) 0.026(4) Uani 1 1 d DU A .
Ru02 Ru 0.12329(11) 0.07600(6) 0.36601(5) 0.0135(3) Uani 1 1 d U . .
P1 P 0.3155(4) 0.22162(18) 0.05830(15) 0.0144(7) Uani 1 1 d U . .
O5 O 0.187(3) 0.3029(12) 0.3205(10) 0.105(7) Uani 1 1 d U . .
P2 P 0.0813(4) -0.00004(18) 0.27142(15) 0.0141(7) Uani 1 1 d U . .
P3 P 0.2065(4) 0.62936(19) 0.18987(15) 0.0154(7) Uani 1 1 d U . .
C113 C 0.083(6) 0.335(3) 0.302(2) 0.17(2) Uani 1 1 d U . .
H5A H 0.0698 0.3745 0.3337 0.249 Uiso 1 1 calc R . .
H5B H -0.0094 0.2998 0.2871 0.249 Uiso 1 1 calc R . .
H5C H 0.1162 0.3516 0.2723 0.249 Uiso 1 1 calc R . .
P4 P 0.8277(4) 0.3484(2) 0.49910(17) 0.0210(8) Uani 1 1 d U . .
N10 N -0.0635(12) 0.1149(6) 0.3563(5) 0.015(2) Uani 1 1 d U A .
N4A N 0.5938(12) 0.3584(6) 0.1102(5) 0.018(2) Uani 1 1 d U A .
N5B N 0.5263(13) 0.2834(6) 0.1757(5) 0.017(2) Uani 1 1 d U A .
N3C N 0.5030(14) 0.4679(7) 0.2460(6) 0.026(3) Uani 1 1 d U . .
N9D N -0.0401(13) 0.0078(6) 0.3894(5) 0.018(2) Uani 1 1 d U A .
C40E C -0.1873(15) 0.0799(7) 0.3675(6) 0.015(3) Uani 1 1 d U . .
N8F N 0.1780(15) 0.1821(7) 0.4938(6) 0.028(3) Uani 1 1 d U . .
C41G C -0.3157(16) 0.1006(8) 0.3643(6) 0.020(3) Uani 1 1 d U A .
C3H C 0.4587(15) 0.4188(7) 0.2062(6) 0.017(3) Uani 1 1 d U . .
C33I C 0.1601(15) 0.1429(8) 0.4480(6) 0.018(3) Uani 1 1 d U . .
N7J N 0.3735(14) 0.0084(7) 0.3934(6) 0.028(3) Uani 1 1 d U . .
C57K C -0.0009(15) 0.0280(7) 0.2172(6) 0.017(3) Uani 1 1 d U . .
C44L C -0.0676(16) 0.1730(7) 0.3442(6) 0.020(3) Uani 1 1 d U . .
N2M N 0.2232(15) 0.4126(7) 0.0805(6) 0.029(3) Uani 1 1 d U . .
C39O C -0.1746(15) 0.0200(7) 0.3856(6) 0.017(3) Uani 1 1 d U . .
C69N C 0.1045(15) 0.5578(7) 0.2058(6) 0.017(3) Uani 1 1 d U . .
C50P C 0.2324(15) -0.0277(7) 0.2366(6) 0.017(3) Uani 1 1 d U . .
C8Q C 0.7022(15) 0.3336(8) 0.1289(6) 0.020(3) Uani 1 1 d U . .
C20R C 0.1235(15) 0.1803(8) 0.0342(6) 0.017(3) Uani 1 1 d U . .
C1S C 0.2812(15) 0.3801(7) 0.1004(6) 0.019(3) Uani 1 1 d U . .
C9T C 0.6637(15) 0.2904(8) 0.1638(6) 0.019(3) Uani 1 1 d U . .
N1U N 0.1219(16) 0.2891(7) 0.1924(7) 0.036(4) Uani 1 1 d U . .
N6V N 0.3403(16) 0.1966(8) 0.3437(7) 0.038(4) Uani 1 1 d U . .
C25W C 0.0773(16) 0.1080(8) 0.0030(7) 0.022(3) Uani 1 1 d U . .
H00W H 0.1445 0.0790 -0.0017 0.027 Uiso 1 1 calc R . .
C2X C 0.2185(16) 0.3027(7) 0.1699(7) 0.020(3) Uani 1 1 d U . .
C43Y C -0.1919(17) 0.1973(8) 0.3414(6) 0.022(3) Uani 1 1 d U A .
H00Y H -0.1904 0.2390 0.3330 0.027 Uiso 1 1 calc R . .
C34Z C 0.2858(15) 0.0350(8) 0.3823(6) 0.019(3) Uani 1 1 d U . .
C42 C -0.3179(16) 0.1603(8) 0.3510(6) 0.022(3) Uani 1 1 d U . .
H010 H -0.4047 0.1755 0.3485 0.026 Uiso 1 1 calc R A .
C26 C 0.3777(15) 0.1483(7) 0.0699(6) 0.018(3) Uani 1 1 d U . .
C14 C 0.3738(15) 0.2229(7) -0.0088(6) 0.018(3) Uani 1 1 d U . .
C81 C 0.2486(15) 0.7064(7) 0.2531(6) 0.018(3) Uani 1 1 d DU . .
C58 C 0.0501(16) 0.0974(8) 0.2208(7) 0.022(3) Uani 1 1 d U . .
H014 H 0.1210 0.1288 0.2515 0.027 Uiso 1 1 calc R . .
C74 C 0.1678(17) 0.5073(8) 0.2158(6) 0.021(3) Uani 1 1 d U . .
H015 H 0.2650 0.5072 0.2107 0.025 Uiso 1 1 calc R . .
C32 C 0.2634(16) 0.1503(8) 0.3508(6) 0.022(3) Uani 1 1 d U . .
C51 C -0.0425(15) -0.0838(7) 0.2621(6) 0.017(3) Uani 1 1 d U . .
C24 C -0.0660(16) 0.0782(8) -0.0211(7) 0.025(3) Uani 1 1 d U . .
H018 H -0.0963 0.0291 -0.0422 0.030 Uiso 1 1 calc R . .
C19 C 0.2750(17) 0.2079(8) -0.0567(6) 0.023(3) Uani 1 1 d U . .
H019 H 0.1752 0.1926 -0.0559 0.027 Uiso 1 1 calc R . .
C70A C -0.0391(16) 0.5574(8) 0.2128(7) 0.024(3) Uani 1 1 d U . .
H01A H -0.0820 0.5921 0.2059 0.028 Uiso 1 1 calc R . .
C63B C 0.0991(15) 0.6439(8) 0.1360(6) 0.018(3) Uani 1 1 d U . .
C107 C 0.7875(18) 0.1513(8) 0.5045(6) 0.024(3) Uani 1 1 d U . .
H01C H 0.8492 0.1216 0.5078 0.028 Uiso 1 1 calc R . .
C75D C 0.3713(16) 0.6129(7) 0.1656(6) 0.020(3) Uani 1 1 d U . .
C108 C 0.6398(18) 0.1280(8) 0.5011(6) 0.025(3) Uani 1 1 d U . .
H01E H 0.6009 0.0821 0.5014 0.030 Uiso 1 1 calc R . .
C93F C 1.0211(17) 0.3669(8) 0.5113(7) 0.025(3) Uani 1 1 d U . .
C110 C 0.6057(17) 0.2379(8) 0.4966(7) 0.024(3) Uani 1 1 d U . .
H01G H 0.5435 0.2678 0.4942 0.029 Uiso 1 1 calc R . .
C13H C 0.4870(18) 0.2471(8) 0.2094(7) 0.025(3) Uani 1 1 d U . .
C27I C 0.3112(17) 0.1200(8) 0.1070(7) 0.024(3) Uani 1 1 d U . .
H01I H 0.2338 0.1373 0.1233 0.028 Uiso 1 1 calc R . .
C38J C -0.2907(17) -0.0189(8) 0.4002(7) 0.024(3) Uani 1 1 d U A .
H01J H -0.3838 -0.0100 0.3960 0.029 Uiso 1 1 calc R . .
C109 C 0.5491(17) 0.1711(8) 0.4972(6) 0.025(3) Uani 1 1 d U . .
H01K H 0.4481 0.1550 0.4950 0.030 Uiso 1 1 calc R . .
C72L C -0.054(2) 0.4572(9) 0.2405(7) 0.030(4) Uani 1 1 d U . .
H01L H -0.1076 0.4226 0.2528 0.036 Uiso 1 1 calc R . .
C35M C -0.0226(18) -0.0431(8) 0.4097(7) 0.027(3) Uani 1 1 d U . .
C45N C 0.3731(16) 0.0104(8) 0.2584(6) 0.021(3) Uani 1 1 d U . .
H01N H 0.3919 0.0505 0.2922 0.026 Uiso 1 1 calc R . .
C86O C 0.1922(18) 0.7043(8) 0.3014(7) 0.026(3) Uani 1 1 d U . .
H01O H 0.1344 0.6614 0.3017 0.031 Uiso 1 1 calc R . .
C23P C -0.1639(16) 0.1198(9) -0.0143(7) 0.028(4) Uani 1 1 d U . .
H01P H -0.2616 0.0996 -0.0311 0.034 Uiso 1 1 calc R . .
C31R C 0.4909(16) 0.1219(8) 0.0470(7) 0.023(3) Uani 1 1 d U . .
H01R H 0.5375 0.1402 0.0214 0.028 Uiso 1 1 calc R . .
C87S C 0.7743(17) 0.3590(8) 0.4335(6) 0.023(3) Uani 1 1 d U . .
C7T C 0.8402(17) 0.3486(9) 0.1159(7) 0.027(3) Uani 1 1 d U A .
H01T H 0.9137 0.3307 0.1294 0.033 Uiso 1 1 calc R . .
C99U C 0.7615(16) 0.4107(8) 0.5536(6) 0.022(3) Uani 1 1 d U . .
C16V C 0.5648(18) 0.2511(8) -0.0606(7) 0.028(4) Uani 1 1 d U . .
H01V H 0.6646 0.2657 -0.0618 0.034 Uiso 1 1 calc R . .
C59W C -0.0021(18) 0.1213(9) 0.1798(7) 0.027(3) Uani 1 1 d U . .
H01W H 0.0329 0.1689 0.1827 0.032 Uiso 1 1 calc R . .
C67X C -0.0488(18) 0.5949(9) 0.0449(7) 0.027(3) Uani 1 1 d U . .
H01X H -0.0961 0.5553 0.0127 0.032 Uiso 1 1 calc R . .
C105 C 0.7549(16) 0.2614(8) 0.4993(6) 0.020(3) Uani 1 1 d U . .
C68Z C 0.0299(17) 0.5852(8) 0.0885(6) 0.024(3) Uani 1 1 d U . .
H01Z H 0.0369 0.5391 0.0862 0.028 Uiso 1 1 calc R . .
C82 C 0.3346(16) 0.7694(8) 0.2535(7) 0.023(3) Uani 1 1 d DU . .
H020 H 0.3764 0.7707 0.2210 0.027 Uiso 1 1 calc R . .
C52 C 0.0049(18) -0.1422(8) 0.2639(7) 0.027(3) Uani 1 1 d U . .
H021 H 0.1050 -0.1409 0.2665 0.033 Uiso 1 1 calc R . .
C64 C 0.0874(18) 0.7108(8) 0.1392(7) 0.027(3) Uani 1 1 d U . .
H022 H 0.1328 0.7506 0.1716 0.032 Uiso 1 1 calc R . .
C88 C 0.6300(18) 0.3365(9) 0.4087(7) 0.029(4) Uani 1 1 d U . .
H023 H 0.5605 0.3130 0.4252 0.035 Uiso 1 1 calc R . .
C80 C 0.4821(17) 0.6136(9) 0.2044(7) 0.029(4) Uani 1 1 d U . .
H024 H 0.4699 0.6227 0.2427 0.035 Uiso 1 1 calc R . .
C62 C -0.1030(17) -0.0176(8) 0.1711(7) 0.024(3) Uani 1 1 d U . .
H025 H -0.1371 -0.0655 0.1675 0.029 Uiso 1 1 calc R . .
C49 C 0.2072(17) -0.0854(8) 0.1861(6) 0.024(3) Uani 1 1 d U . .
H026 H 0.1112 -0.1107 0.1698 0.028 Uiso 1 1 calc R . .
C56 C -0.1900(16) -0.0866(8) 0.2603(6) 0.023(3) Uani 1 1 d U . .
H027 H -0.2247 -0.0467 0.2600 0.027 Uiso 1 1 calc R . .
C21 C 0.0236(16) 0.2211(8) 0.0411(7) 0.025(3) Uani 1 1 d U . .
H028 H 0.0528 0.2701 0.0626 0.030 Uiso 1 1 calc R . .
C15 C 0.5199(16) 0.2444(8) -0.0119(7) 0.022(3) Uani 1 1 d U . .
H029 H 0.5895 0.2547 0.0201 0.026 Uiso 1 1 calc R . .
C101 C 0.714(2) 0.5258(9) 0.5928(8) 0.035(4) Uani 1 1 d U . .
H02A H 0.7146 0.5712 0.5911 0.042 Uiso 1 1 calc R . .
C60B C -0.1047(18) 0.0759(9) 0.1348(7) 0.030(4) Uani 1 1 d U . .
H02B H -0.1405 0.0923 0.1069 0.036 Uiso 1 1 calc R . .
C71C C -0.1183(18) 0.5067(9) 0.2300(7) 0.030(4) Uani 1 1 d U . .
H02C H -0.2161 0.5058 0.2345 0.036 Uiso 1 1 calc R . .
C106 C 0.8455(17) 0.2177(8) 0.5031(6) 0.022(3) Uani 1 1 d U . .
H02D H 0.9465 0.2332 0.5048 0.026 Uiso 1 1 calc R . .
C28E C 0.3563(19) 0.0669(8) 0.1205(7) 0.030(4) Uani 1 1 d U . .
H02E H 0.3092 0.0478 0.1456 0.036 Uiso 1 1 calc R . .
C36F C -0.135(2) -0.0823(9) 0.4262(8) 0.038(4) Uani 1 1 d U A .
H02F H -0.1174 -0.1170 0.4411 0.045 Uiso 1 1 calc R . .
C47G C 0.4612(17) -0.0683(9) 0.1824(7) 0.025(3) Uani 1 1 d U . .
H02G H 0.5395 -0.0826 0.1646 0.030 Uiso 1 1 calc R . .
C79H C 0.6109(18) 0.6009(10) 0.1866(8) 0.037(4) Uani 1 1 d U . .
H02H H 0.6868 0.6006 0.2127 0.044 Uiso 1 1 calc R . .
C100 C 0.7597(18) 0.4764(8) 0.5500(7) 0.029(4) Uani 1 1 d U . .
H02I H 0.7898 0.4874 0.5186 0.035 Uiso 1 1 calc R . .
C46J C 0.4866(16) -0.0095(9) 0.2313(7) 0.025(3) Uani 1 1 d U . .
H02J H 0.5824 0.0173 0.2464 0.030 Uiso 1 1 calc R . .
C83K C 0.3598(16) 0.8302(8) 0.3009(7) 0.025(3) Uani 1 1 d U . .
H02K H 0.4160 0.8733 0.3005 0.030 Uiso 1 1 calc R . .
C4L C 0.6248(17) 0.3985(8) 0.0784(7) 0.026(3) Uani 1 1 d U . .
C73M C 0.088(2) 0.4571(8) 0.2335(7) 0.029(4) Uani 1 1 d U . .
H02M H 0.1305 0.4225 0.2408 0.035 Uiso 1 1 calc R . .
C66N C -0.0591(19) 0.6618(9) 0.0480(7) 0.031(4) Uani 1 1 d U . .
H02N H -0.1129 0.6682 0.0180 0.037 Uiso 1 1 calc R . .
C78O C 0.6289(19) 0.5887(9) 0.1313(8) 0.036(4) Uani 1 1 d U . .
H02O H 0.7183 0.5812 0.1197 0.043 Uiso 1 1 calc R . .
C94P C 1.0939(18) 0.3292(9) 0.4705(8) 0.033(4) Uani 1 1 d U . .
H02P H 1.0406 0.2942 0.4367 0.040 Uiso 1 1 calc R . .
C10Q C 0.7589(18) 0.2570(9) 0.1828(7) 0.030(4) Uani 1 1 d U A .
H02Q H 0.8537 0.2615 0.1735 0.036 Uiso 1 1 calc R . .
C29R C 0.4695(19) 0.0418(8) 0.0977(7) 0.031(4) Uani 1 1 d U . .
H02R H 0.5011 0.0058 0.1072 0.037 Uiso 1 1 calc R . .
C22S C -0.1198(17) 0.1908(9) 0.0169(8) 0.033(4) Uani 1 1 d U . .
H02S H -0.1877 0.2194 0.0219 0.039 Uiso 1 1 calc R . .
C17T C 0.465(2) 0.2365(9) -0.1076(7) 0.031(4) Uani 1 1 d U . .
H02T H 0.4959 0.2414 -0.1410 0.037 Uiso 1 1 calc R . .
C104 C 0.7142(19) 0.3941(9) 0.5990(7) 0.030(4) Uani 1 1 d U . .
H02U H 0.7154 0.3493 0.6014 0.036 Uiso 1 1 calc R . .
C48V C 0.3210(18) -0.1061(8) 0.1595(7) 0.027(4) Uani 1 1 d U . .
H02V H 0.3027 -0.1461 0.1258 0.033 Uiso 1 1 calc R . .
C55W C -0.2857(18) -0.1468(9) 0.2591(7) 0.030(4) Uani 1 1 d U . .
H02W H -0.3855 -0.1480 0.2578 0.037 Uiso 1 1 calc R . .
C37X C -0.269(2) -0.0707(9) 0.4208(7) 0.033(4) Uani 1 1 d U . .
H02X H -0.3466 -0.0979 0.4312 0.040 Uiso 1 1 calc R A .
C6Y C 0.8700(18) 0.3897(9) 0.0832(7) 0.034(4) Uani 1 1 d U . .
H02Y H 0.9641 0.4004 0.0741 0.041 Uiso 1 1 calc R A .
C18Z C 0.3199(19) 0.2149(9) -0.1059(7) 0.029(4) Uani 1 1 d U . .
H02Z H 0.2510 0.2048 -0.1380 0.035 Uiso 1 1 calc R . .
C76 C 0.3892(18) 0.5986(9) 0.1093(7) 0.028(3) Uani 1 1 d U . .
H030 H 0.3125 0.5968 0.0826 0.033 Uiso 1 1 calc R . .
C89 C 0.588(2) 0.3484(9) 0.3601(7) 0.034(4) Uani 1 1 d U . .
H031 H 0.4897 0.3336 0.3435 0.040 Uiso 1 1 calc R . .
C54 C -0.237(2) -0.2052(9) 0.2596(7) 0.036(4) Uani 1 1 d U . .
H032 H -0.3031 -0.2468 0.2584 0.043 Uiso 1 1 calc R . .
C30 C 0.5368(19) 0.0689(9) 0.0609(8) 0.031(4) Uani 1 1 d U . .
H033 H 0.6147 0.0515 0.0451 0.037 Uiso 1 1 calc R . .
C5 C 0.7622(19) 0.4150(9) 0.0641(8) 0.034(4) Uani 1 1 d U A .
H034 H 0.7806 0.4433 0.0415 0.041 Uiso 1 1 calc R . .
C84 C 0.3026(18) 0.8278(8) 0.3488(7) 0.027(3) Uani 1 1 d U . .
H035 H 0.3198 0.8693 0.3814 0.033 Uiso 1 1 calc R . .
C65 C 0.010(2) 0.7195(9) 0.0953(7) 0.034(4) Uani 1 1 d U . .
H037 H 0.0032 0.7656 0.0973 0.041 Uiso 1 1 calc R . .
C85 C 0.220(2) 0.7648(9) 0.3491(7) 0.031(4) Uani 1 1 d U . .
H038 H 0.1827 0.7630 0.3823 0.037 Uiso 1 1 calc R . .
C98 C 1.0991(19) 0.4180(9) 0.5610(8) 0.035(4) Uani 1 1 d U . .
H039 H 1.0510 0.4435 0.5893 0.042 Uiso 1 1 calc R . .
C53A C -0.092(2) -0.2030(9) 0.2621(8) 0.036(4) Uani 1 1 d U . .
H03A H -0.0586 -0.2431 0.2625 0.044 Uiso 1 1 calc R . .
C102 C 0.666(2) 0.5090(9) 0.6378(7) 0.033(4) Uani 1 1 d U . .
H03B H 0.6345 0.5428 0.6668 0.040 Uiso 1 1 calc R . .
C12C C 0.578(2) 0.2130(9) 0.2298(7) 0.034(4) Uani 1 1 d U A .
H03C H 0.5460 0.1872 0.2532 0.041 Uiso 1 1 calc R . .
C77D C 0.519(2) 0.5873(10) 0.0926(8) 0.038(4) Uani 1 1 d U . .
H03D H 0.5324 0.5784 0.0544 0.045 Uiso 1 1 calc R . .
C103 C 0.665(2) 0.4434(9) 0.6407(7) 0.033(4) Uani 1 1 d U . .
H03E H 0.6309 0.4319 0.6714 0.040 Uiso 1 1 calc R . .
C61F C -0.1549(19) 0.0067(9) 0.1305(7) 0.030(4) Uani 1 1 d U . .
H03F H -0.2254 -0.0246 0.0997 0.036 Uiso 1 1 calc R . .
C95G C 1.2418(19) 0.3423(10) 0.4788(8) 0.037(4) Uani 1 1 d U . .
H03G H 1.2901 0.3158 0.4511 0.044 Uiso 1 1 calc R . .
C90H C 0.690(2) 0.3817(9) 0.3356(7) 0.037(4) Uani 1 1 d U . .
H03H H 0.6608 0.3903 0.3025 0.045 Uiso 1 1 calc R . .
C92I C 0.876(2) 0.3920(9) 0.4086(7) 0.034(4) Uani 1 1 d U . .
H03I H 0.9747 0.4072 0.4252 0.041 Uiso 1 1 calc R . .
C11J C 0.713(2) 0.2173(10) 0.2155(7) 0.037(4) Uani 1 1 d U . .
H03J H 0.7759 0.1932 0.2280 0.044 Uiso 1 1 calc R A .
C97K C 1.249(2) 0.4313(11) 0.5686(9) 0.050(5) Uani 1 1 d U . .
H03K H 1.3039 0.4662 0.6023 0.060 Uiso 1 1 calc R . .
C91L C 0.833(2) 0.4025(10) 0.3595(8) 0.044(5) Uani 1 1 d U . .
H03L H 0.9029 0.4243 0.3420 0.053 Uiso 1 1 calc R . .
C96M C 1.320(2) 0.3939(11) 0.5275(9) 0.045(5) Uani 1 1 d U . .
H03M H 1.4219 0.4038 0.5328 0.054 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C111 O1 1.64(7) . ?
C111 C1 1.68(5) . ?
C111 O20 1.81(10) . ?
O1' C4L 1.30(2) . ?
O2' C35M 1.28(2) . ?
C112 C1 1.32(4) . ?
C112 O21 1.77(11) . ?
C112 O2B 1.77(4) . ?
C112 O1 1.87(8) . ?
O1'' C13H 1.24(4) . ?
O2'' C44L 1.29(3) . ?
O2B C1 0.66(2) . ?
Ru01 C2X 1.979(15) . ?
Ru01 C1S 2.001(15) . ?
Ru01 C3H 2.054(14) . ?
Ru01 N5B 2.116(12) . ?
Ru01 N4A 2.139(12) . ?
Ru01 P1 2.365(4) . ?
Ru02 C32 1.991(15) . ?
Ru02 C34Z 1.992(15) . ?
Ru02 C33I 2.043(15) . ?
Ru02 N10 2.132(11) . ?
Ru02 N9D 2.147(12) . ?
Ru02 P2 2.350(4) . ?
P1 C20R 1.831(14) . ?
P1 C26 1.833(14) . ?
P1 C14 1.841(15) . ?
O5 C113 1.43(5) . ?
P2 C51 1.826(14) . ?
P2 C50P 1.839(14) . ?
P2 C57K 1.846(15) . ?
P3 C69N 1.785(14) . ?
P3 C75D 1.790(15) . ?
P3 C63B 1.793(15) . ?
P3 C81 1.799(14) . ?
C113 H5A 0.9800 . ?
C113 H5B 0.9800 . ?
C113 H5C 0.9800 . ?
P4 C105 1.798(15) . ?
P4 C93F 1.797(16) . ?
P4 C99U 1.803(16) . ?
P4 C87S 1.804(16) . ?
N10 C44L 1.341(18) . ?
N10 C40E 1.363(18) . ?
N4A C4L 1.35(2) . ?
N4A C8Q 1.365(19) . ?
N5B C13H 1.34(2) . ?
N5B C9T 1.363(19) . ?
N3C C3H 1.149(19) . ?
N9D C35M 1.349(19) . ?
N9D C39O 1.364(18) . ?
C40E C41G 1.39(2) . ?
C40E C39O 1.48(2) . ?
N8F C33I 1.155(19) . ?
C41G C42 1.39(2) . ?
N7J C34Z 1.156(19) . ?
C57K C58 1.39(2) . ?
C57K C62 1.40(2) . ?
C44L C43Y 1.39(2) . ?
N2M C1S 1.158(19) . ?
C39O C38J 1.39(2) . ?
C69N C74 1.39(2) . ?
C69N C70A 1.40(2) . ?
C50P C45N 1.39(2) . ?
C50P C49 1.40(2) . ?
C8Q C7T 1.39(2) . ?
C8Q C9T 1.47(2) . ?
C20R C21 1.38(2) . ?
C20R C25W 1.40(2) . ?
C9T C10Q 1.39(2) . ?
N1U C2X 1.16(2) . ?
N6V C32 1.16(2) . ?
C25W C24 1.39(2) . ?
C25W H00W 0.9500 . ?
C43Y C42 1.38(2) . ?
C43Y H00Y 0.9500 . ?
C42 H010 0.9500 . ?
C26 C31R 1.39(2) . ?
C26 C27I 1.40(2) . ?
C14 C19 1.39(2) . ?
C14 C15 1.40(2) . ?
C81 C86O 1.39(2) . ?
C81 C82 1.39(2) . ?
C58 C59W 1.39(2) . ?
C58 H014 0.9500 . ?
C74 C73M 1.38(2) . ?
C74 H015 0.9500 . ?
C51 C52 1.38(2) . ?
C51 C56 1.40(2) . ?
C24 C23P 1.38(2) . ?
C24 H018 0.9500 . ?
C19 C18Z 1.39(2) . ?
C19 H019 0.9500 . ?
C70A C71C 1.38(2) . ?
C70A H01A 0.9500 . ?
C63B C64 1.38(2) . ?
C63B C68Z 1.40(2) . ?
C107 C106 1.39(2) . ?
C107 C108 1.39(2) . ?
C107 H01C 0.9500 . ?
C75D C80 1.39(2) . ?
C75D C76 1.40(2) . ?
C108 C109 1.38(2) . ?
C108 H01E 0.9500 . ?
C93F C98 1.39(2) . ?
C93F C94P 1.40(2) . ?
C110 C109 1.39(2) . ?
C110 C105 1.40(2) . ?
C110 H01G 0.9500 . ?
C13H C12C 1.39(2) . ?
C27I C28E 1.39(2) . ?
C27I H01I 0.9500 . ?
C38J C37X 1.38(2) . ?
C38J H01J 0.9500 . ?
C109 H01K 0.9500 . ?
C72L C73M 1.38(3) . ?
C72L C71C 1.38(3) . ?
C72L H01L 0.9500 . ?
C35M C36F 1.39(2) . ?
C45N C46J 1.39(2) . ?
C45N H01N 0.9500 . ?
C86O C85 1.39(2) . ?
C86O H01O 0.9500 . ?
C23P C22S 1.38(2) . ?
C23P H01P 0.9500 . ?
C31R C30 1.39(2) . ?
C31R H01R 0.9500 . ?
C87S C92I 1.39(2) . ?
C87S C88 1.40(2) . ?
C7T C6Y 1.38(3) . ?
C7T H01T 0.9500 . ?
C99U C104 1.39(2) . ?
C99U C100 1.39(2) . ?
C16V C17T 1.38(3) . ?
C16V C15 1.38(2) . ?
C16V H01V 0.9500 . ?
C59W C60B 1.38(2) . ?
C59W H01W 0.9500 . ?
C67X C66N 1.38(2) . ?
C67X C68Z 1.39(2) . ?
C67X H01X 0.9500 . ?
C105 C106 1.39(2) . ?
C68Z H01Z 0.9500 . ?
C82 C83K 1.39(2) . ?
C82 H020 0.9500 . ?
C52 C53A 1.39(2) . ?
C52 H021 0.9500 . ?
C64 C65 1.38(2) . ?
C64 H022 0.9500 . ?
C88 C89 1.38(2) . ?
C88 H023 0.9500 . ?
C80 C79H 1.39(2) . ?
C80 H024 0.9500 . ?
C62 C61F 1.39(2) . ?
C62 H025 0.9500 . ?
C49 C48V 1.39(2) . ?
C49 H026 0.9500 . ?
C56 C55W 1.38(2) . ?
C56 H027 0.9500 . ?
C21 C22S 1.39(2) . ?
C21 H028 0.9500 . ?
C15 H029 0.9500 . ?
C101 C100 1.39(2) . ?
C101 C102 1.38(2) . ?
C101 H02A 0.9500 . ?
C60B C61F 1.38(2) . ?
C60B H02B 0.9500 . ?
C71C H02C 0.9500 . ?
C106 H02D 0.9500 . ?
C28E C29R 1.38(3) . ?
C28E H02E 0.9500 . ?
C36F C37X 1.36(3) . ?
C36F H02F 0.9500 . ?
C47G C46J 1.39(2) . ?
C47G C48V 1.39(2) . ?
C47G H02G 0.9500 . ?
C79H C78O 1.37(3) . ?
C79H H02H 0.9500 . ?
C100 H02I 0.9500 . ?
C46J H02J 0.9500 . ?
C83K C84 1.38(2) . ?
C83K H02K 0.9500 . ?
C4L C5 1.40(2) . ?
C73M H02M 0.9500 . ?
C66N C65 1.39(2) . ?
C66N H02N 0.9500 . ?
C78O C77D 1.38(3) . ?
C78O H02O 0.9500 . ?
C94P C95G 1.37(2) . ?
C94P H02P 0.9500 . ?
C10Q C11J 1.39(3) . ?
C10Q H02Q 0.9500 . ?
C29R C30 1.38(3) . ?
C29R H02R 0.9500 . ?
C22S H02S 0.9500 . ?
C17T C18Z 1.38(2) . ?
C17T H02T 0.9500 . ?
C104 C103 1.39(2) . ?
C104 H02U 0.9500 . ?
C48V H02V 0.9500 . ?
C55W C54 1.38(3) . ?
C55W H02W 0.9500 . ?
C37X H02X 0.9500 . ?
C6Y C5 1.37(3) . ?
C6Y H02Y 0.9500 . ?
C18Z H02Z 0.9500 . ?
C76 C77D 1.38(2) . ?
C76 H030 0.9500 . ?
C89 C90H 1.38(3) . ?
C89 H031 0.9500 . ?
C54 C53A 1.37(3) . ?
C54 H032 0.9500 . ?
C30 H033 0.9500 . ?
C5 H034 0.9500 . ?
C84 C85 1.39(2) . ?
C84 H035 0.9500 . ?
C65 H037 0.9500 . ?
C85 H038 0.9500 . ?
C98 C97K 1.40(3) . ?
C98 H039 0.9500 . ?
C53A H03A 0.9500 . ?
C102 C103 1.38(3) . ?
C102 H03B 0.9500 . ?
C12C C11J 1.37(3) . ?
C12C H03C 0.9500 . ?
C77D H03D 0.9500 . ?
C103 H03E 0.9500 . ?
C61F H03F 0.9500 . ?
C95G C96M 1.38(3) . ?
C95G H03G 0.9500 . ?
C90H C91L 1.38(3) . ?
C90H H03H 0.9500 . ?
C92I C91L 1.39(3) . ?
C92I H03I 0.9500 . ?
C11J H03J 0.9500 . ?
C97K C96M 1.39(3) . ?
C97K H03K 0.9500 . ?
C91L H03L 0.9500 . ?
C96M H03M 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C111 C1 120(4) . . ?
O1 C111 O20 9(5) . . ?
C1 C111 O20 114(5) . . ?
C1 C112 O21 125(4) . . ?
C1 C112 O2B 18.2(12) . . ?
O21 C112 O2B 107(4) . . ?
C1 C112 O1 128(3) . . ?
O21 C112 O1 11.9(17) . . ?
O2B C112 O1 110(3) . . ?
C111 O1 C112 29(3) . . ?
C1 O2B C112 39(2) . . ?
C2X Ru01 C1S 88.4(6) . . ?
C2X Ru01 C3H 88.6(6) . . ?
C1S Ru01 C3H 89.4(6) . . ?
C2X Ru01 N5B 96.3(5) . . ?
C1S Ru01 N5B 173.9(5) . . ?
C3H Ru01 N5B 86.7(5) . . ?
C2X Ru01 N4A 172.2(6) . . ?
C1S Ru01 N4A 97.7(5) . . ?
C3H Ru01 N4A 86.6(5) . . ?
N5B Ru01 N4A 77.3(5) . . ?
C2X Ru01 P1 90.4(4) . . ?
C1S Ru01 P1 93.3(4) . . ?
C3H Ru01 P1 177.1(4) . . ?
N5B Ru01 P1 90.7(3) . . ?
N4A Ru01 P1 94.0(3) . . ?
O2B C1 C112 123(3) . . ?
O2B C1 C111 99(3) . . ?
C112 C1 C111 33(2) . . ?
C32 Ru02 C34Z 89.0(6) . . ?
C32 Ru02 C33I 86.6(6) . . ?
C34Z Ru02 C33I 89.7(6) . . ?
C32 Ru02 N10 97.3(5) . . ?
C34Z Ru02 N10 172.6(5) . . ?
C33I Ru02 N10 86.8(5) . . ?
C32 Ru02 N9D 171.9(5) . . ?
C34Z Ru02 N9D 96.5(5) . . ?
C33I Ru02 N9D 87.5(5) . . ?
N10 Ru02 N9D 76.7(4) . . ?
C32 Ru02 P2 92.9(4) . . ?
C34Z Ru02 P2 90.6(4) . . ?
C33I Ru02 P2 179.4(4) . . ?
N10 Ru02 P2 92.9(3) . . ?
N9D Ru02 P2 92.9(3) . . ?
C20R P1 C26 100.1(6) . . ?
C20R P1 C14 99.9(7) . . ?
C26 P1 C14 104.4(7) . . ?
C20R P1 Ru01 120.5(5) . . ?
C26 P1 Ru01 113.2(5) . . ?
C14 P1 Ru01 116.2(5) . . ?
C51 P2 C50P 103.1(6) . . ?
C51 P2 C57K 102.9(6) . . ?
C50P P2 C57K 98.4(6) . . ?
C51 P2 Ru02 111.1(5) . . ?
C50P P2 Ru02 120.0(5) . . ?
C57K P2 Ru02 118.8(5) . . ?
C69N P3 C75D 112.8(7) . . ?
C69N P3 C63B 108.5(7) . . ?
C75D P3 C63B 108.6(7) . . ?
C69N P3 C81 108.1(7) . . ?
C75D P3 C81 108.6(7) . . ?
C63B P3 C81 110.2(7) . . ?
O5 C113 H5A 109.5 . . ?
O5 C113 H5B 109.4 . . ?
H5A C113 H5B 109.5 . . ?
O5 C113 H5C 109.5 . . ?
H5A C113 H5C 109.5 . . ?
H5B C113 H5C 109.5 . . ?
C105 P4 C93F 109.3(7) . . ?
C105 P4 C99U 108.3(7) . . ?
C93F P4 C99U 110.9(7) . . ?
C105 P4 C87S 113.2(7) . . ?
C93F P4 C87S 107.8(8) . . ?
C99U P4 C87S 107.3(7) . . ?
C44L N10 C40E 117.7(12) . . ?
C44L N10 Ru02 126.0(10) . . ?
C40E N10 Ru02 116.2(9) . . ?
C4L N4A C8Q 117.8(13) . . ?
C4L N4A Ru01 127.2(10) . . ?
C8Q N4A Ru01 115.0(10) . . ?
C13H N5B C9T 118.3(13) . . ?
C13H N5B Ru01 125.7(10) . . ?
C9T N5B Ru01 115.9(10) . . ?
C35M N9D C39O 116.9(13) . . ?
C35M N9D Ru02 127.2(10) . . ?
C39O N9D Ru02 115.8(9) . . ?
N10 C40E C41G 122.3(13) . . ?
N10 C40E C39O 115.7(12) . . ?
C41G C40E C39O 121.9(13) . . ?
C40E C41G C42 119.0(14) . . ?
N3C C3H Ru01 176.4(13) . . ?
N8F C33I Ru02 177.7(13) . . ?
C58 C57K C62 118.7(14) . . ?
C58 C57K P2 117.3(11) . . ?
C62 C57K P2 123.8(11) . . ?
O2'' C44L N10 122.5(17) . . ?
O2'' C44L C43Y 114.2(17) . . ?
N10 C44L C43Y 122.8(14) . . ?
N9D C39O C38J 122.5(13) . . ?
N9D C39O C40E 115.4(12) . . ?
C38J C39O C40E 122.0(13) . . ?
C74 C69N C70A 120.4(14) . . ?
C74 C69N P3 121.5(11) . . ?
C70A C69N P3 117.9(11) . . ?
C45N C50P C49 118.6(13) . . ?
C45N C50P P2 120.6(11) . . ?
C49 C50P P2 120.7(11) . . ?
N4A C8Q C7T 121.8(15) . . ?
N4A C8Q C9T 115.9(12) . . ?
C7T C8Q C9T 122.2(14) . . ?
C21 C20R C25W 118.6(13) . . ?
C21 C20R P1 120.4(11) . . ?
C25W C20R P1 120.6(11) . . ?
N2M C1S Ru01 176.8(13) . . ?
N5B C9T C10Q 121.3(15) . . ?
N5B C9T C8Q 115.7(12) . . ?
C10Q C9T C8Q 123.0(14) . . ?
C24 C25W C20R 120.6(14) . . ?
C24 C25W H00W 119.7 . . ?
C20R C25W H00W 119.7 . . ?
N1U C2X Ru01 176.4(15) . . ?
C42 C43Y C44L 119.2(14) . . ?
C42 C43Y H00Y 120.4 . . ?
C44L C43Y H00Y 120.4 . . ?
N7J C34Z Ru02 175.1(14) . . ?
C43Y C42 C41G 119.0(13) . . ?
C43Y C42 H010 120.5 . . ?
C41G C42 H010 120.5 . . ?
C31R C26 C27I 118.0(14) . . ?
C31R C26 P1 124.8(12) . . ?
C27I C26 P1 117.1(11) . . ?
C19 C14 C15 117.7(14) . . ?
C19 C14 P1 121.7(11) . . ?
C15 C14 P1 120.4(11) . . ?
C86O C81 C82 119.3(14) . . ?
C86O C81 P3 120.4(11) . . ?
C82 C81 P3 120.3(11) . . ?
C57K C58 C59W 120.4(15) . . ?
C57K C58 H014 119.8 . . ?
C59W C58 H014 119.8 . . ?
C73M C74 C69N 119.3(15) . . ?
C73M C74 H015 120.4 . . ?
C69N C74 H015 120.4 . . ?
N6V C32 Ru02 175.7(15) . . ?
C52 C51 C56 118.2(14) . . ?
C52 C51 P2 122.4(11) . . ?
C56 C51 P2 118.8(11) . . ?
C23P C24 C25W 120.0(14) . . ?
C23P C24 H018 120.0 . . ?
C25W C24 H018 120.0 . . ?
C14 C19 C18Z 121.3(15) . . ?
C14 C19 H019 119.4 . . ?
C18Z C19 H019 119.4 . . ?
C71C C70A C69N 119.9(15) . . ?
C71C C70A H01A 120.1 . . ?
C69N C70A H01A 120.1 . . ?
C64 C63B C68Z 119.9(14) . . ?
C64 C63B P3 122.1(11) . . ?
C68Z C63B P3 118.0(11) . . ?
C106 C107 C108 120.4(15) . . ?
C106 C107 H01C 119.8 . . ?
C108 C107 H01C 119.8 . . ?
C80 C75D C76 120.1(14) . . ?
C80 C75D P3 118.3(12) . . ?
C76 C75D P3 121.6(12) . . ?
C109 C108 C107 120.3(15) . . ?
C109 C108 H01E 119.8 . . ?
C107 C108 H01E 119.8 . . ?
C98 C93F C94P 119.6(16) . . ?
C98 C93F P4 120.8(13) . . ?
C94P C93F P4 119.6(12) . . ?
C109 C110 C105 119.9(14) . . ?
C109 C110 H01G 120.0 . . ?
C105 C110 H01G 120.0 . . ?
O1'' C13H N5B 125(2) . . ?
O1'' C13H C12C 113(2) . . ?
N5B C13H C12C 122.7(16) . . ?
C28E C27I C26 121.1(15) . . ?
C28E C27I H01I 119.4 . . ?
C26 C27I H01I 119.4 . . ?
C37X C38J C39O 118.9(15) . . ?
C37X C38J H01J 120.5 . . ?
C39O C38J H01J 120.5 . . ?
C108 C109 C110 119.9(15) . . ?
C108 C109 H01K 120.0 . . ?
C110 C109 H01K 120.0 . . ?
C73M C72L C71C 121.2(15) . . ?
C73M C72L H01L 119.4 . . ?
C71C C72L H01L 119.4 . . ?
O2' C35M N9D 123.0(16) . . ?
O2' C35M C36F 114.2(16) . . ?
N9D C35M C36F 122.8(15) . . ?
C50P C45N C46J 120.5(14) . . ?
C50P C45N H01N 119.7 . . ?
C46J C45N H01N 119.7 . . ?
C85 C86O C81 120.0(15) . . ?
C85 C86O H01O 120.0 . . ?
C81 C86O H01O 120.0 . . ?
C22S C23P C24 119.8(14) . . ?
C22S C23P H01P 120.1 . . ?
C24 C23P H01P 120.1 . . ?
C26 C31R C30 120.8(15) . . ?
C26 C31R H01R 119.6 . . ?
C30 C31R H01R 119.6 . . ?
C92I C87S C88 119.9(15) . . ?
C92I C87S P4 119.9(13) . . ?
C88 C87S P4 120.2(12) . . ?
C6Y C7T C8Q 119.6(16) . . ?
C6Y C7T H01T 120.2 . . ?
C8Q C7T H01T 120.2 . . ?
C104 C99U C100 120.2(15) . . ?
C104 C99U P4 120.8(12) . . ?
C100 C99U P4 119.0(12) . . ?
C17T C16V C15 120.2(15) . . ?
C17T C16V H01V 119.9 . . ?
C15 C16V H01V 119.9 . . ?
C60B C59W C58 120.3(15) . . ?
C60B C59W H01W 119.9 . . ?
C58 C59W H01W 119.9 . . ?
C66N C67X C68Z 120.6(15) . . ?
C66N C67X H01X 119.7 . . ?
C68Z C67X H01X 119.7 . . ?
C106 C105 C110 119.8(14) . . ?
C106 C105 P4 120.4(12) . . ?
C110 C105 P4 119.7(11) . . ?
C67X C68Z C63B 119.4(14) . . ?
C67X C68Z H01Z 120.3 . . ?
C63B C68Z H01Z 120.3 . . ?
C83K C82 C81 120.6(15) . . ?
C83K C82 H020 119.7 . . ?
C81 C82 H020 119.7 . . ?
C51 C52 C53A 120.7(15) . . ?
C51 C52 H021 119.6 . . ?
C53A C52 H021 119.6 . . ?
C65 C64 C63B 119.9(15) . . ?
C65 C64 H022 120.1 . . ?
C63B C64 H022 120.1 . . ?
C89 C88 C87S 120.0(16) . . ?
C89 C88 H023 120.0 . . ?
C87S C88 H023 120.0 . . ?
C75D C80 C79H 119.4(16) . . ?
C75D C80 H024 120.3 . . ?
C79H C80 H024 120.3 . . ?
C61F C62 C57K 120.5(15) . . ?
C61F C62 H025 119.7 . . ?
C57K C62 H025 119.7 . . ?
C48V C49 C50P 120.8(14) . . ?
C48V C49 H026 119.6 . . ?
C50P C49 H026 119.6 . . ?
C55W C56 C51 120.7(15) . . ?
C55W C56 H027 119.7 . . ?
C51 C56 H027 119.7 . . ?
C20R C21 C22S 120.4(14) . . ?
C20R C21 H028 119.8 . . ?
C22S C21 H028 119.8 . . ?
C16V C15 C14 121.3(15) . . ?
C16V C15 H029 119.4 . . ?
C14 C15 H029 119.4 . . ?
C100 C101 C102 120.0(16) . . ?
C100 C101 H02A 120.0 . . ?
C102 C101 H02A 120.0 . . ?
C61F C60B C59W 119.7(15) . . ?
C61F C60B H02B 120.1 . . ?
C59W C60B H02B 120.1 . . ?
C70A C71C C72L 119.2(15) . . ?
C70A C71C H02C 120.4 . . ?
C72L C71C H02C 120.4 . . ?
C107 C106 C105 119.6(14) . . ?
C107 C106 H02D 120.2 . . ?
C105 C106 H02D 120.2 . . ?
C29R C28E C27I 119.9(16) . . ?
C29R C28E H02E 120.0 . . ?
C27I C28E H02E 120.0 . . ?
C37X C36F C35M 119.6(16) . . ?
C37X C36F H02F 120.2 . . ?
C35M C36F H02F 120.2 . . ?
C46J C47G C48V 119.6(14) . . ?
C46J C47G H02G 120.2 . . ?
C48V C47G H02G 120.2 . . ?
C78O C79H C80 120.2(17) . . ?
C78O C79H H02H 119.9 . . ?
C80 C79H H02H 119.9 . . ?
C101 C100 C99U 119.6(16) . . ?
C101 C100 H02I 120.2 . . ?
C99U C100 H02I 120.2 . . ?
C47G C46J C45N 120.5(14) . . ?
C47G C46J H02J 119.8 . . ?
C45N C46J H02J 119.8 . . ?
C84 C83K C82 119.7(15) . . ?
C84 C83K H02K 120.1 . . ?
C82 C83K H02K 120.1 . . ?
O1' C4L N4A 122.8(15) . . ?
O1' C4L C5 114.7(16) . . ?
N4A C4L C5 122.4(16) . . ?
C74 C73M C72L 120.0(15) . . ?
C74 C73M H02M 120.0 . . ?
C72L C73M H02M 120.0 . . ?
C67X C66N C65 119.5(15) . . ?
C67X C66N H02N 120.2 . . ?
C65 C66N H02N 120.2 . . ?
C77D C78O C79H 120.8(16) . . ?
C77D C78O H02O 119.6 . . ?
C79H C78O H02O 119.6 . . ?
C95G C94P C93F 120.8(17) . . ?
C95G C94P H02P 119.6 . . ?
C93F C94P H02P 119.6 . . ?
C11J C10Q C9T 119.1(16) . . ?
C11J C10Q H02Q 120.5 . . ?
C9T C10Q H02Q 120.5 . . ?
C28E C29R C30 120.0(15) . . ?
C28E C29R H02R 120.0 . . ?
C30 C29R H02R 120.0 . . ?
C23P C22S C21 120.5(15) . . ?
C23P C22S H02S 119.8 . . ?
C21 C22S H02S 119.7 . . ?
C16V C17T C18Z 119.9(15) . . ?
C16V C17T H02T 120.1 . . ?
C18Z C17T H02T 120.1 . . ?
C103 C104 C99U 119.6(15) . . ?
C103 C104 H02U 120.2 . . ?
C99U C104 H02U 120.2 . . ?
C47G C48V C49 119.9(15) . . ?
C47G C48V H02V 120.1 . . ?
C49 C48V H02V 120.1 . . ?
C54 C55W C56 120.4(16) . . ?
C54 C55W H02W 119.8 . . ?
C56 C55W H02W 119.8 . . ?
C36F C37X C38J 119.3(16) . . ?
C36F C37X H02X 120.4 . . ?
C38J C37X H02X 120.4 . . ?
C5 C6Y C7T 119.3(15) . . ?
C5 C6Y H02Y 120.4 . . ?
C7T C6Y H02Y 120.4 . . ?
C17T C18Z C19 119.8(16) . . ?
C17T C18Z H02Z 120.1 . . ?
C19 C18Z H02Z 120.1 . . ?
C77D C76 C75D 119.7(16) . . ?
C77D C76 H030 120.1 . . ?
C75D C76 H030 120.1 . . ?
C90H C89 C88 120.0(17) . . ?
C90H C89 H031 120.0 . . ?
C88 C89 H031 120.0 . . ?
C53A C54 C55W 119.6(15) . . ?
C53A C54 H032 120.2 . . ?
C55W C54 H032 120.2 . . ?
C29R C30 C31R 120.1(16) . . ?
C29R C30 H033 120.0 . . ?
C31R C30 H033 120.0 . . ?
C6Y C5 C4L 119.1(16) . . ?
C6Y C5 H034 120.5 . . ?
C4L C5 H034 120.5 . . ?
C83K C84 C85 119.9(15) . . ?
C83K C84 H035 120.0 . . ?
C85 C84 H035 120.0 . . ?
C64 C65 C66N 120.7(15) . . ?
C64 C65 H037 119.6 . . ?
C66N C65 H037 119.6 . . ?
C84 C85 C86O 120.4(15) . . ?
C84 C85 H038 119.8 . . ?
C86O C85 H038 119.8 . . ?
C93F C98 C97K 119.0(18) . . ?
C93F C98 H039 120.5 . . ?
C97K C98 H039 120.5 . . ?
C54 C53A C52 120.4(16) . . ?
C54 C53A H03A 119.8 . . ?
C52 C53A H03A 119.8 . . ?
C103 C102 C101 120.4(16) . . ?
C103 C102 H03B 119.8 . . ?
C101 C102 H03B 119.8 . . ?
C11J C12C C13H 118.8(17) . . ?
C11J C12C H03C 120.6 . . ?
C13H C12C H03C 120.6 . . ?
C78O C77D C76 119.9(17) . . ?
C78O C77D H03D 120.1 . . ?
C76 C77D H03D 120.1 . . ?
C102 C103 C104 120.2(16) . . ?
C102 C103 H03E 119.9 . . ?
C104 C103 H03E 119.9 . . ?
C60B C61F C62 120.4(15) . . ?
C60B C61F H03F 119.8 . . ?
C62 C61F H03F 119.8 . . ?
C94P C95G C96M 119.8(18) . . ?
C94P C95G H03G 120.1 . . ?
C96M C95G H03G 120.1 . . ?
C91L C90H C89 119.9(17) . . ?
C91L C90H H03H 120.0 . . ?
C89 C90H H03H 120.0 . . ?
C91L C92I C87S 119.5(17) . . ?
C91L C92I H03I 120.3 . . ?
C87S C92I H03I 120.3 . . ?
C12C C11J C10Q 119.6(16) . . ?
C12C C11J H03J 120.2 . . ?
C10Q C11J H03J 120.2 . . ?
C96M C97K C98 120.5(18) . . ?
C96M C97K H03K 119.8 . . ?
C98 C97K H03K 119.8 . . ?
C90H C91L C92I 120.7(18) . . ?
C90H C91L H03L 119.7 . . ?
C92I C91L H03L 119.7 . . ?
C95G C96M C97K 120.3(18) . . ?
C95G C96M H03M 119.9 . . ?
C97K C96M H03M 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.096
